Summary

IMPPAT Phytochemical identifier: IMPHY004825

Phytochemical name: alpha-Toxicarol

Synonymous chemical names:
alpha-toxicarol, toxicarol

External chemical identifiers:
CID:442826, ChEMBL:CHEMBL508992, ChEBI:9643, ZINC:ZINC000001684799, SureChEMBL:SCHEMBL4742046

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Chemical structure information

SMILES:
COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C

InChI:
InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1

InChIKey:
JLTNCZQNGBLBGO-MOPGFXCFSA-N

DeepSMILES:
COcccOC[C@@H][C@H]c6cc%10OC)))))C=O)ccO6)cC=CCOc6cc%10O)))))C)C

Functional groups:
cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Rotenoids

NP-Likeness score: 2.601

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Chemical structure download